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Density Functional Theory–Based Study of the Structural Properties of Hexagonal Boron Nitride/Graphene Hetero-Bilayer and Silicene/Hexagonal Boron Nitride/Graphene Hetero-Structures for Thin Film Transistor Applications

Abstract

The geometric properties and structural stability of hexagonal boron nitride on graphene (h-BN/G) hetero-bilayer and silicene on hexagonal boron nitride on graphene (Si/h-BN/G) hetero-structure were investigated using density functional theory. The calculations were performed through the Vienna Ab Initio Simulation package (VASP) implemented with three different approximations, namely, the local density approximation (LDA), general gradient approximation (GGA), and GGA with Tkatchenko–Scheffler van der Waals (vdW) correction. In reference to the experimental interlayer distance and binding energy between graphitic layers, the h-BN/G hetero-bilayer and Si/h-BN/G hetero-structures were stable. Moreover, it was found that among all functional approximations tested, the one with the vdW correction was the most precise relative to experiments.

Density Functional Theory–Based Study of the Structural Properties of Hexagonal Boron Nitride/Graphene Hetero-Bilayer and Silicene/Hexagonal Boron Nitride/Graphene Hetero-Structures for Thin Film Transistor Applications (784.6 KiB)